CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191979_p0 (2534334)

Formula C₂₇H₃₂N₆O

MW 456.59

InChIKey VPJWDMCKSJWQSU-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 5.35

logP 4.5979

PSA 67.58

MR 138.107

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 114.4487

PM7_Total_Energy_ev -5157.67345

PM7_Electronic_Energy_ev -45493.30026

PM7_Dipole_Debye 10.34827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.95

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 500.77

PM7_COSMO_Volue_cubic_ang 574.84

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 8.95

PM7_Energy_Gap_ev 7.995

PM7_Global_Hardness_ev 3.9975

PM7_Global_Softness_ev 0.2501563477173233

PM7_Chemical_Potential_ev -4.9525

PM7_Electronigativity_ev 4.9525

PM7_Back_Donation_Energy_ev -0.999375

PM7_Electrophilicity_ev 3.067824421513446

OPENEYE_Name ~{N}-[4-(4-benzhydryloxy-1-piperidyl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

SMILES c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCCNc4ccc5nncn5n4

Canonical_SMILES C(CNc1ccc2n(n1)cnn2)CCN1CCC(CC1)OC(c1ccccc1)c1ccccc1

InChI 1/C27H32N6O/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-19-32(20-16-24)18-8-7-17-28-25-13-14-26-30-29-21-33(26)31-25/h1-6,9-14,21,24,27H,7-8,15-20H2,(H,28,31)/f/h28H

InChI_3D 1S/C27H32N6O/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-19-32(20-16-24)18-8-7-17-28-25-13-14-26-30-29-21-33(26)31-25/h1-6,9-14,21,24,27H,7-8,15-20H2,(H,28,31)

AuxInfo 1/1/N:1,2,3,4,5,6,24,23,7,8,9,10,16,15,18,19,26,25,20,21,11,12,13,22,17,14,27,33,28,29,30,32,31,34/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(19,20)(22,23)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;s14;d15;s16;;;s18;s19;s18s19;;s23;s23;s24;s12s13;d11;d14s28;d17;s11s14s30;s20s21s25;s17s26;s22s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s33;/rC:3.3315,-13.5028,0;-1.9665,-13.0416,0;2.3472,-13.6798,0;3.6758,-12.564,0;-2.1434,-12.0574,0;-1.0276,-13.386,0;1.7008,-12.91,0;3.0294,-11.7942,0;-1.3737,-11.4109,0;-.2579,-12.7395,0;2.6938,-1.3184,0;2.0385,-11.9633,0;-.427,-11.7487,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;-1.7237,-8.0211,0;.0113,-8.0187,0;-1.7251,-7.0159,0;.0099,-7.0135,0;-.8555,-8.5174,0;-.8611,-4.507,0;-.8625,-3.507,0;-.8597,-5.507,0;-.8639,-2.507,0;.9131,-10.6233,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8583,-6.507,0;-.8653,-1.507,0;.27,-9.8575,0;3.653,-13.8857,0;-2.3494,-13.3632,0;2.1771,-14.15,0;4.1683,-12.4776,0;-2.6136,-11.8873,0;-.9413,-13.8785,0;1.2086,-12.9985,0;3.2016,-11.3248,0;-1.4622,-10.9188,0;.2115,-12.9117,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-1.8931,-8.4915,0;-2.2163,-7.9355,0;.5037,-7.9317,0;.1821,-8.4886,0;-2.2172,-7.1044,0;-1.8986,-6.547,0;.1821,-6.5441,0;.5023,-7.1006,0;-1.176,-8.9012,0;-.3611,-4.5063,0;-1.3611,-4.5077,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-.3597,-5.5063,0;-1.3597,-5.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;1.296,-10.3017,0;-1.2987,-1.2576,0;

Duplicates CHEMBL5191979_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191979_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191979_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191979_p0.sdf

Formula	C₂₇H₃₂N₆O
MW	456.59
InChIKey	VPJWDMCKSJWQSU-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	5.35
logP	4.5979
PSA	67.58
MR	138.107
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	114.4487
PM7_Total_Energy_ev	-5157.67345
PM7_Electronic_Energy_ev	-45493.30026
PM7_Dipole_Debye	10.34827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.95
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	500.77
PM7_COSMO_Volue_cubic_ang	574.84
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	8.95
PM7_Energy_Gap_ev	7.995
PM7_Global_Hardness_ev	3.9975
PM7_Global_Softness_ev	0.2501563477173233
PM7_Chemical_Potential_ev	-4.9525
PM7_Electronigativity_ev	4.9525
PM7_Back_Donation_Energy_ev	-0.999375
PM7_Electrophilicity_ev	3.067824421513446
OPENEYE_Name	~{N}-[4-(4-benzhydryloxy-1-piperidyl)butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILES	c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCCNc4ccc5nncn5n4
Canonical_SMILES	C(CNc1ccc2n(n1)cnn2)CCN1CCC(CC1)OC(c1ccccc1)c1ccccc1
InChI	1/C27H32N6O/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-19-32(20-16-24)18-8-7-17-28-25-13-14-26-30-29-21-33(26)31-25/h1-6,9-14,21,24,27H,7-8,15-20H2,(H,28,31)/f/h28H
InChI_3D	1S/C27H32N6O/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-19-32(20-16-24)18-8-7-17-28-25-13-14-26-30-29-21-33(26)31-25/h1-6,9-14,21,24,27H,7-8,15-20H2,(H,28,31)
AuxInfo	1/1/N:1,2,3,4,5,6,24,23,7,8,9,10,16,15,18,19,26,25,20,21,11,12,13,22,17,14,27,33,28,29,30,32,31,34/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(19,20)(22,23)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;d7s8;d9s10;;s14;d15;s16;;;s18;s19;s18s19;;s23;s23;s24;s12s13;d11;d14s28;d17;s11s14s30;s20s21s25;s17s26;s22s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s33;/rC:3.3315,-13.5028,0;-1.9665,-13.0416,0;2.3472,-13.6798,0;3.6758,-12.564,0;-2.1434,-12.0574,0;-1.0276,-13.386,0;1.7008,-12.91,0;3.0294,-11.7942,0;-1.3737,-11.4109,0;-.2579,-12.7395,0;2.6938,-1.3184,0;2.0385,-11.9633,0;-.427,-11.7487,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;-1.7237,-8.0211,0;.0113,-8.0187,0;-1.7251,-7.0159,0;.0099,-7.0135,0;-.8555,-8.5174,0;-.8611,-4.507,0;-.8625,-3.507,0;-.8597,-5.507,0;-.8639,-2.507,0;.9131,-10.6233,0;3.2858,-.5036,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8583,-6.507,0;-.8653,-1.507,0;.27,-9.8575,0;3.653,-13.8857,0;-2.3494,-13.3632,0;2.1771,-14.15,0;4.1683,-12.4776,0;-2.6136,-11.8873,0;-.9413,-13.8785,0;1.2086,-12.9985,0;3.2016,-11.3248,0;-1.4622,-10.9188,0;.2115,-12.9117,0;2.8483,-1.7939,0;.868,1.0079,0;-.4337,.2487,0;-1.8931,-8.4915,0;-2.2163,-7.9355,0;.5037,-7.9317,0;.1821,-8.4886,0;-2.2172,-7.1044,0;-1.8986,-6.547,0;.1821,-6.5441,0;.5023,-7.1006,0;-1.176,-8.9012,0;-.3611,-4.5063,0;-1.3611,-4.5077,0;-1.3625,-3.5077,0;-.3625,-3.5063,0;-.3597,-5.5063,0;-1.3597,-5.5077,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;1.296,-10.3017,0;-1.2987,-1.2576,0;
Duplicates	CHEMBL5191979_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191979_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191979_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191979_p0.sdf